GENERAL INFO

Title: 000259625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -761.286980220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3621 -3.6465 -2.3899 4.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3685 -86.0239 -84.3545 8.4657 6.8755 1.7548

JOB |

Energies

Energy Value Units
SCF Done: -761.286948643 Eh
Zero-point correction 0.173914 Eh
Thermal correction to Energy 0.189787 Eh
Thermal correction to Enthalpy 0.190731 Eh
Thermal correction to Gibbs Free Energy 0.127579 Eh
Sum of electronic and zero-point Energies -761.113035 Eh
Sum of electronic and thermal Energies -761.097161 Eh
Sum of electronic and thermal Enthalpies -761.096217 Eh
Sum of electronic and thermal Free Energies -761.159369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2344 3.8856 -2.3899 4.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8428 -88.2591 -85.2904 1.7157 -4.5775 -0.1352

Report data Creative Commons License
This HTML file Creative Commons License